CID 12305833

5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[2-(2,6-dicarboxy-2,3-dihydro-1h-pyridin-4-ylidene)ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate

Structural Information

Molecular Formula
C30H35N2O19
SMILES
C\1C(NC(=C/C1=C/C=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C30H34N2O19/c33-8-17-18(35)20(37)24(51-29-22(39)19(36)21(38)23(50-29)28(46)47)30(49-17)48-16-6-10-5-14(27(44)45)32(13(10)7-15(16)34)2-1-9-3-11(25(40)41)31-12(4-9)26(42)43/h1-3,6-7,12,14,17-24,29-30,33,35-39H,4-5,8H2,(H5,34,40,41,42,43,44,45,46,47)/p+1
InChIKey
ATSKDYKYMQVTGH-UHFFFAOYSA-O
Compound name
(4E)-4-[2-[2-carboxy-5-[3-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2,3-dihydroindol-1-ium-1-ylidene]ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

418
Patents

727.1834 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.19068 241.5
[M+Na]+ 750.17262 242.6
[M-H]- 726.17612 236.8
[M+NH4]+ 745.21722 242.3
[M+K]+ 766.14656 241.1
[M+H-H2O]+ 710.18066 231.4
[M+HCOO]- 772.18160 244.0
[M+CH3COO]- 786.19725 247.8
[M+Na-2H]- 748.15807 260.0
[M]+ 727.18285 258.2
[M]- 727.18395 258.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.